(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide

C21H27NOS — CID 8633890

IUPAC(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1C
InChIInChI=1S/C21H27NOS/c1-13(2)19-9-7-8-15(4)20(19)22-21(23)17(6)24-18-11-10-14(3)16(5)12-18/h7-13,17H,1-6H3,(H,22,23)/t17-/m0/s1
InChIKeyVCRSFOFRYWZURS-KRWDZBQOSA-N
MW341.52 g/mol
LogP5.85
Rot. Bonds5

About (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide

(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide (PubChem CID 8633890) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
PubChem CID8633890
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1C
InChIInChI=1S/C21H27NOS/c1-13(2)19-9-7-8-15(4)20(19)22-21(23)17(6)24-18-11-10-14(3)16(5)12-18/h7-13,17H,1-6H3,(H,22,23)/t17-/m0/s1
InChIKeyVCRSFOFRYWZURS-KRWDZBQOSA-N
XLogP5.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 93486919
N-(2,6-dimethylphenyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 60594153
2-(3,4-dimethylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 53266192
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 8736843
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 3859248
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 4821883
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
(2S)-2-[(4-cyano-2-pyridinyl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 129370831
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2635570
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756921
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 2113740
(2S)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 7756516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide (CID 8633890) is (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
The InChIKey is VCRSFOFRYWZURS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27NOS/c1-13(2)19-9-7-8-15(4)20(19)22-21(23)17(6)24-18-11-10-14(3)16(5)12-18/h7-13,17H,1-6H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide?
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide has a molecular weight of 341.52 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 8633890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).